| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2[C@H](SCC(=O)N=C2N(N1)c3nc4ccc(cc4s3)OC)c5ccccc5 |
| Molar mass | 422.08712 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0148 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.386604 |
| InChI | InChI=1/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1967.824274 |
| Input SMILES | COc1ccc2c(c1)sc(n2)N1NC(=C2C1=NC(=O)CS[C@@H]2c1ccccc1)C |
| Number of orbitals | 479 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3 |
| Total Energy | -1967.800702 |
| Entropy | 2.685158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1967.799758 |
| Standard InChI Key | InChIKey=KMURBEHDJNJIRL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[NH](C)C[C]1[C](O)[CH][CH][C]2[C]1OC(=C[C]3[CH]N(C)[C]4[CH][CH][CH][CH][C]34)C2=O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1NC(=[C]2[C]1[N]C(=O)CS[C@@H]2[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1967.879816 |
| Thermal correction to Energy | 0.410176 |
| Thermal correction to Enthalpy | 0.411121 |
| Thermal correction to Gibbs energy | 0.331063 |
